ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate

C21H27N3O3 — CID 57145635

IUPACethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate
SMILESCCOC(=O)CCCCN1CCC2(C=C(c3ccc(C#N)cc3)NO2)CC1
InChIInChI=1S/C21H27N3O3/c1-2-26-20(25)5-3-4-12-24-13-10-21(11-14-24)15-19(23-27-21)18-8-6-17(16-22)7-9-18/h6-9,15,23H,2-5,10-14H2,1H3
InChIKeyKPLBVCHGGDQDSG-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.00
Rot. Bonds7

About ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate

ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate (PubChem CID 57145635) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate
PubChem CID57145635
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate
SMILESCCOC(=O)CCCCN1CCC2(C=C(c3ccc(C#N)cc3)NO2)CC1
InChIInChI=1S/C21H27N3O3/c1-2-26-20(25)5-3-4-12-24-13-10-21(11-14-24)15-19(23-27-21)18-8-6-17(16-22)7-9-18/h6-9,15,23H,2-5,10-14H2,1H3
InChIKeyKPLBVCHGGDQDSG-UHFFFAOYSA-N
XLogP3.00
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate
CID 56993878
Ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate
CID 57000336
5-[3-(4-Cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid
CID 57045724
ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate
CID 57181801
Ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate
CID 57194032
Tert-butyl 3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 57249161
Methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate
CID 57319662
Ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate
CID 90903933
Ethyl 1-(4-cyanobenzyl)piperidine-3-carboxylate
CID 17605711
ethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800842
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate?
The IUPAC name of ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate (CID 57145635) is ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate.
What is the SMILES notation for ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate?
The canonical SMILES for ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate is CCOC(=O)CCCCN1CCC2(C=C(c3ccc(C#N)cc3)NO2)CC1.
What is the InChIKey of ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate?
The InChIKey is KPLBVCHGGDQDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-26-20(25)5-3-4-12-24-13-10-21(11-14-24)15-19(23-27-21)18-8-6-17(16-22)7-9-18/h6-9,15,23H,2-5,10-14H2,1H3.
What are the key properties of ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate?
ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate has a molecular weight of 369.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate is sourced from PubChem (CID 57145635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).